4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究

doi:10.11949/j.issn.0438-1157.20170151

化工学报 ›› 2017, Vol. 68 ›› Issue (8): 3211-3217.DOI: 10.11949/j.issn.0438-1157.20170151

4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究

石鑫¹, 姜云瑛², 王洪博², 郝义磊², 陈生辉², 李春玲², 孙霜青², 胡松青²

1 中石化西北油田分公司石油工程技术研究院, 新疆乌鲁木齐 830011;
2 中国石油大学(华东)理学院材料系, 山东青岛 266580

收稿日期:2017-02-17 修回日期:2017-05-16 出版日期:2017-08-05 发布日期:2017-08-05
通讯作者: 胡松青
基金资助:
国家自然科学基金项目（51201183，51501226）；山东省自然科学基金项目（ZR2014EL003）；青岛市自主创新计划应用基础研究项目（15-9-1-46-jch，16-5-1-90-jch）。

Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface

SHI Xin¹, JIANG Yunying², WANG Hongbo², HAO Yilei², CHEN Shenghui², LI Chunling², SUN Shuangqing², HU Songqing²

1 Engineering Institute of Technology in Sinopec Northwest Oilfield Branch, Urumqi 830011, Xinjiang, China;
2 College of Science, China University of Petroleum, Qingdao 266580, Shandong, China

Received:2017-02-17 Revised:2017-05-16 Online:2017-08-05 Published:2017-08-05
Supported by:
supported by the National Natural Science Foundation of China (51201183, 51501226), the Natural Science Foundation of Shandong Province (ZR2014EL003) and the Basic Application Research Project of Qingdao Independent Innovation Plan Application (15-9-1-46-jch, 16-5-1-90-jch).

摘要/Abstract

摘要：

为了探究吡嗪类缓蚀剂对铜的缓蚀机理，对比研究4种缓蚀剂的吸附性能。采用基于密度泛函理论（DFT）的量子化学方法，研究了4种吡嗪类缓蚀剂分子的反应活性及其在Cu（111）面的吸附行为，结果表明：4种缓蚀剂分子的前线轨道均分布在吡嗪环上，且吡嗪环上的N原子为分子的反应活性中心；4种吡嗪类缓蚀剂分子均能与Cu原子发生化学吸附形成共价键，且吸附强度排序为2-氨基吡嗪（AP）> 2-氨基-5-溴吡嗪（ABP）> 2-甲基吡嗪（MP）> 吡嗪（PY）；另外，缓蚀剂分子也可以通过静电相互作用与金属表面发生物理吸附。

关键词: 吡嗪, 缓蚀剂, Cu(111), 密度泛函理论, 吸附, 腐蚀, 表面

Abstract:

In order to explore pyrazine inhibition mechanism on copper, adsorption properties of four corrosion inhibitors were studied comparatively. Quantum chemical calculations based on density functional theory (DFT) were used to study reactivity of inhibitor molecules and their adsorption on Cu (111) surface. The results showed that frontier orbitals of these four corrosion inhibitor molecules were all distributed on the pyrazine ring with hetero N atoms as reactive sites. All four molecules could perpendicularly chemisorb on Cu surface by forming covalent bonds through N atom. The order of adsorption energy from high to low was 2-aminopyrazine (AP) > 2-amino-5-bromopyrazine (ABP) > 2-methylpyrazine (MP) > pyrazine (PY). Furthermore, these inhibitor molecules can also physisorb on Cu surface by electrostatic interaction.

Key words: pyrazine, inhibiter, Cu (111), DFT, adsorption, corrosion, surface

中图分类号:

TG174

石鑫, 姜云瑛, 王洪博, 郝义磊, 陈生辉, 李春玲, 孙霜青, 胡松青. 4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究[J]. 化工学报, 2017, 68(8): 3211-3217.

SHI Xin, JIANG Yunying, WANG Hongbo, HAO Yilei, CHEN Shenghui, LI Chunling, SUN Shuangqing, HU Songqing. Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface[J]. CIESC Journal, 2017, 68(8): 3211-3217.

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4种吡嗪类缓蚀剂及其在Cu(111)面吸附行为的密度泛函理论研究

Density functional theory analysis on four pyrazine corrosion inhibitors and their adsorption behavior on Cu (111) surface

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